5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

C28H38O5 — CID 134138476

IUPAC5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
SMILESC=C(C)[C@@H]1C=C2[C@@H](C)CC[C@@H]([C@@H](CC(C)C)c3c(O)c(C=O)c(O)c(C=O)c3O)[C@]2(C)CC1
InChIInChI=1S/C28H38O5/c1-15(2)11-19(24-26(32)20(13-29)25(31)21(14-30)27(24)33)22-8-7-17(5)23-12-18(16(3)4)9-10-28(22,23)6/h12-15,17-19,22,31-33H,3,7-11H2,1-2,4-6H3/t17-,18-,19+,22-,28-/m0/s1
InChIKeyXPBBGSUFXITKAY-OOIKHXIISA-N
MW454.61 g/mol
LogP6.52
Rot. Bonds7

About 5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde (PubChem CID 134138476) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
PubChem CID134138476
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
SMILESC=C(C)[C@@H]1C=C2[C@@H](C)CC[C@@H]([C@@H](CC(C)C)c3c(O)c(C=O)c(O)c(C=O)c3O)[C@]2(C)CC1
InChIInChI=1S/C28H38O5/c1-15(2)11-19(24-26(32)20(13-29)25(31)21(14-30)27(24)33)22-8-7-17(5)23-12-18(16(3)4)9-10-28(22,23)6/h12-15,17-19,22,31-33H,3,7-11H2,1-2,4-6H3/t17-,18-,19+,22-,28-/m0/s1
InChIKeyXPBBGSUFXITKAY-OOIKHXIISA-N
XLogP6.52
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
The IUPAC name of 5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde (CID 134138476) is 5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde is C=C(C)[C@@H]1C=C2[C@@H](C)CC[C@@H]([C@@H](CC(C)C)c3c(O)c(C=O)c(O)c(C=O)c3O)[C@]2(C)CC1.
What is the InChIKey of 5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
The InChIKey is XPBBGSUFXITKAY-OOIKHXIISA-N. The full InChI is InChI=1S/C28H38O5/c1-15(2)11-19(24-26(32)20(13-29)25(31)21(14-30)27(24)33)22-8-7-17(5)23-12-18(16(3)4)9-10-28(22,23)6/h12-15,17-19,22,31-33H,3,7-11H2,1-2,4-6H3/t17-,18-,19+,22-,28-/m0/s1.
What are the key properties of 5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde has a molecular weight of 454.61 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 134138476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).